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Molecule
Meclizine Hydrochloride
CAS: 1104-22-9 · C25H29Cl3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1104-22-9
- Molecular Formula
- C25H29Cl3N2
- Molecular Mass
- 463.88 g/mol
Identifiers
CAS Registry Number
1104-22-9
SMILES
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl
InChI Key
VCTHNOIYJIXQLV-UHFFFAOYSA-N
InChI
InChI=1S/C25H27ClN2.2ClH/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;/h2-13,18,25H,14-17,19H2,1H3;2*1H
Names and Synonyms
- Meclizine Hydrochloride Common Name
- Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]-, hydrochloride (1:2) Synonym
- Piperazine, 1-(p-chloro-α-phenylbenzyl)-4-(m-methylbenzyl)-, dihydrochloride Synonym
- Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]-, dihydrochloride Synonym
- Ancolan dihydrochloride Synonym
- Meclizine dihydrochloride Synonym
- Parachloramine dihydrochloride Synonym
- Postafene dihydrochloride Synonym
- Meclozine hydrochloride Synonym
- Postafen Synonym
- Diadril Synonym
- Meclozine dihydrochloride Synonym
- Bonamine Synonym
- Meclizine hydrochloride Synonym
- 1-(p-Chloro-α-phenylbenzyl)-4-(m-methylbenzyl)piperazine dihydrochloride Synonym
- Navidoxine Synonym
- NSC 28728 Synonym
- 1-((4-Chlorophenyl)(phenyl)methyl)-4-(3-methylbenzyl)piperazine dihydrochloride Synonym
- 1-[(4-Chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dihydrochloride Synonym
- Zentrip Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.88 g/mol | CAS Common Chemistry |
| 463.88000000000017 g/mol | RDKit | |
| 463.871 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CC=4C=CC=C(C4)C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H27ClN2.2ClH/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;/h2-13,18,25H,14-17,19H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=VCTHNOIYJIXQLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | Meclizine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 6.399220000000007 | RDKit |
| 6.3992 | RDKit | |
| Molar Refractivity | 132.26200000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 462.139631968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 463.88 g/mol. Edit any field — others recompute live.
